6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine

C23H25N7OS — CID 154068376

IUPAC6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILES[2H]Nc1nc2cc(-c3ccc4c(c3)CN(c3nc(N)nc(C)c3C(C)C)CCO4)cnc2s1
InChIInChI=1S/C23H25N7OS/c1-12(2)19-13(3)27-22(24)29-20(19)30-6-7-31-18-5-4-14(8-16(18)11-30)15-9-17-21(26-10-15)32-23(25)28-17/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,25,28)(H2,24,27,29)/i/hD
InChIKeyUTRPOUVPYXADRF-DYCDLGHISA-N
MW448.57 g/mol
LogP4.14
Rot. Bonds4

About 6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine

6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 154068376) has the molecular formula C23H25N7OS and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound Name6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID154068376
Molecular FormulaC23H25N7OS
Molecular Weight448.57 g/mol
Exact Mass448.19
IUPAC Name6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILES[2H]Nc1nc2cc(-c3ccc4c(c3)CN(c3nc(N)nc(C)c3C(C)C)CCO4)cnc2s1
InChIInChI=1S/C23H25N7OS/c1-12(2)19-13(3)27-22(24)29-20(19)30-6-7-31-18-5-4-14(8-16(18)11-30)15-9-17-21(26-10-15)32-23(25)28-17/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,25,28)(H2,24,27,29)/i/hD
InChIKeyUTRPOUVPYXADRF-DYCDLGHISA-N
XLogP4.14
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 123491473
4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine
CID 67616233
6-[4-[5-bromo-2-[(dimethylamino)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 59586466
N-[5-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-(dimethylamino)-3-pyridinyl]methanesulfonamide
CID 57344786
4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 91171522
6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 123375821
6-[4-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 123648833
methyl N-[6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
CID 67819640
N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
CID 159002010
6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 59586650
4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine
CID 123426344
6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 123251842

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of 6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 154068376) is 6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for 6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for 6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine is [2H]Nc1nc2cc(-c3ccc4c(c3)CN(c3nc(N)nc(C)c3C(C)C)CCO4)cnc2s1.
What is the InChIKey of 6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is UTRPOUVPYXADRF-DYCDLGHISA-N. The full InChI is InChI=1S/C23H25N7OS/c1-12(2)19-13(3)27-22(24)29-20(19)30-6-7-31-18-5-4-14(8-16(18)11-30)15-9-17-21(26-10-15)32-23(25)28-17/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,25,28)(H2,24,27,29)/i/hD.
What are the key properties of 6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine?
6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 448.57 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 154068376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).